Interface dummy_filter

This interface serves as a filter for geometries containing dummy atoms (element = "X"),
passing a geometry with dummy atoms removed for the actual calculation.
In the other direction, the dummy atoms are added back to the results, with zero
gradient on them.

Methods and capabilities

The interface implements a single unnamed method; 'method' keyword not necessary

Input structure

The interface requires following blocks in the input:

calculation - Setup for the calculation

Keywords used

This interface does not use any specific keywords

Examples

The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/dummy_filter/examples